ID: ALA4444630

Max Phase: Preclinical

Molecular Formula: C20H21NO5

Molecular Weight: 355.39

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1cc2c(cc1OC)[C@H](O)[C@@H]1c3c(cc4c(c3-2)OCO4)CCN1C

Standard InChI:  InChI=1S/C20H21NO5/c1-21-5-4-10-6-15-20(26-9-25-15)17-11-7-13(23-2)14(24-3)8-12(11)19(22)18(21)16(10)17/h6-8,18-19,22H,4-5,9H2,1-3H3/t18-,19-/m0/s1

Standard InChI Key:  ZAVWGRCRKSHIMO-OALUTQOASA-N

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 355.39

Molecular Weight (Monoisotopic): 355.1420

AlogP: 2.68

#Rotatable Bonds: 2

Polar Surface Area: 60.39

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.77

CX Basic pKa: 6.52

CX LogP: 2.09

CX LogD: 2.04

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.89

Np Likeness Score: 1.64

References

1. Paz WHP, de Oliveira RN, Heerdt G, Angolini CFF, S de Medeiros L, Silva VR, Santos LS, Soares MBP, Bezerra DP, Morgon NH, Almeida JRGS, da Silva FMA, Costa EV, Koolen HHF..  (2019)  Structure-Based Molecular Networking for the Target Discovery of Oxahomoaporphine and 8-Oxohomoaporphine Alkaloids from Duguetia surinamensis.,  82  (8): [PMID:31403289] [10.1021/acs.jnatprod.9b00287]

Source

Source(1):

• Scientific Literature